1-[4-[4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

C20H23N7OS — CID 46830768

IUPAC1-[4-[4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(N)nc4C)n3)cc2)CC1
InChIInChI=1S/C20H23N7OS/c1-13-18(29-19(21)23-13)17-7-8-22-20(25-17)24-15-3-5-16(6-4-15)27-11-9-26(10-12-27)14(2)28/h3-8H,9-12H2,1-2H3,(H2,21,23)(H,22,24,25)
InChIKeyZBYYPNTVDDUJTC-UHFFFAOYSA-N
MW409.52 g/mol
LogP2.90
Rot. Bonds4

About 1-[4-[4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 46830768) has the molecular formula C20H23N7OS and a molecular weight of 409.52 g/mol. Its IUPAC name is 1-[4-[4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
PubChem CID46830768
Molecular FormulaC20H23N7OS
Molecular Weight409.52 g/mol
Exact Mass409.17
IUPAC Name1-[4-[4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(N)nc4C)n3)cc2)CC1
InChIInChI=1S/C20H23N7OS/c1-13-18(29-19(21)23-13)17-7-8-22-20(25-17)24-15-3-5-16(6-4-15)27-11-9-26(10-12-27)14(2)28/h3-8H,9-12H2,1-2H3,(H2,21,23)(H,22,24,25)
InChIKeyZBYYPNTVDDUJTC-UHFFFAOYSA-N
XLogP2.90
TPSA100.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

Cyc-116
CID 6420138
2(3H)-Thiazolone, 3,4-diMethyl-5-[2-[[4-(1-piperazinyl)phenyl]aMino]-4-pyriMidinyl]-
CID 11257553
N-(4-(2,4-Dimethyl-thiazol-5-YL)-pyrimidin-2-YL)-N',N'-dimethyl-benzene-1,4-diamine
CID 447962
2-[[3-(4-Ethanoyl-1,4-Diazepan-1-Yl)phenyl]amino]-4-[4-Methyl-2-(Methylamino)-1,3-Thiazol-5-Yl]pyrimidine-5-Carbonitrile
CID 70680234
2-Pyrimidinamine, 4-(2,4-dimethyl-5-thiazolyl)-N-phenyl-
CID 6539280
4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-fluorophenyl)pyrimidin-2-amine
CID 6539285
4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(4-fluorophenyl)pyrimidin-2-amine
CID 6539286
2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 35
CID 6539300
N'-[4-(2-Amino-4-Methyl-1,3-Thiazol-5-Yl)pyrimidin-2-Yl]-N,N-Dimethylbenzene-1,4-Diamine
CID 6539304
[4-(4-Methyl-2-methylamino-thiazol-5-yl)-pyrimidin-2-yl]-(4-piperazin-1-yl-phenyl)-amine
CID 10022738
[4-(2,4-Dimethyl-thiazol-5-yl)-pyrimidin-2-yl]-[4-(4-methyl-piperazin-1-yl)-phenyl]-amine
CID 10091185
4-(2,4-Dimethylthiazol-5-yl)-N-(4-morpholinophenyl)pyrimidin-2-amine
CID 10248401

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (CID 46830768) is 1-[4-[4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(N)nc4C)n3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The InChIKey is ZBYYPNTVDDUJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7OS/c1-13-18(29-19(21)23-13)17-7-8-22-20(25-17)24-15-3-5-16(6-4-15)27-11-9-26(10-12-27)14(2)28/h3-8H,9-12H2,1-2H3,(H2,21,23)(H,22,24,25).
What are the key properties of 1-[4-[4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 409.52 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 46830768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).